[Pw_forum] More ncpp2upf and fhi2upf

[Eric J. Walter]

J. J. Ramsey wrote:
> ----- Original Message ----
>
>   
>> From: Eric J. Walter <ejwalt at wm.edu>
>> To: PWSCF Forum <pw_forum at pwscf.org>
>> Cc: opium-talk at lists.sourceforge.net
>> Sent: Wednesday, August 19, 2009 3:25:03 PM
>> Subject: Re: [Pw_forum] More ncpp2upf and fhi2upf
>>
>>
>> Hi,
>>
>> I have used fhi2upf.x for conversion of an fhi psp with both semicore 
>> and augmentation operators.  Perhaps you could send me your output from 
>> fhi2upf?
>>     
>
> How do you get it to handle semicore? The documentation at the top of fhi2upf.f90 lists "no semicore states" as one of the restrictions of the program.
>
>
>
>   

OPIUM generates single projector pseudopotentials.  The term "semicore" 
pseudopotential means, in this case,  for Ti, that 3s and 3p are used for
the 's' and 'p' semilocal potentials instead of 4s and 4p.  As long as 
there is only one potential per ang. mom., the fhi2psp code seems to 
work fine for this
case. 

Is this clear?

Regards,

Eric





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